7-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylheptanamide | 1361381-84-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: 7-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylheptanamide
• CAS: 1361381-84-1
• 化学式: C₄₈H₆₂N₄O₆
• 分子量: 791.043
• InChiKey: YYOWESDKVBZUFL-IQXPGNSMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.6
• 重原子数：
  58
• 可旋转键数：
  23
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  154
• 氢给体数：
  5
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  endoxifen 在 盐酸 、 水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 30.17h， 生成 7-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylheptanamide
  参考文献：
  名称：

  Design and synthesis of estrogen receptor degradation inducer based on a protein knockdown strategy

  摘要：

  We designed and synthesized estrogen receptor (ER) degradation inducers 5, 6, and 7, which crosslink the ER and the cellular inhibitor of apoptosis protein 1 (cIAP1). Compounds 5, 6, and 7 induced cIAP1-mediated ubiquitylation of ER alpha resulting in its proteasomal degradation. (C) 2012 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.11.086

文献信息

• Design and synthesis of estrogen receptor degradation inducer based on a protein knockdown strategy
  作者：Yosuke Demizu、Keiichiro Okuhira、Hiromi Motoi、Akiko Ohno、Takuji Shoda、Kiyoshi Fukuhara、Haruhiro Okuda、Mikihiko Naito、Masaaki Kurihara

  DOI：10.1016/j.bmcl.2011.11.086

  日期：2012.2

  We designed and synthesized estrogen receptor (ER) degradation inducers 5, 6, and 7, which crosslink the ER and the cellular inhibitor of apoptosis protein 1 (cIAP1). Compounds 5, 6, and 7 induced cIAP1-mediated ubiquitylation of ER alpha resulting in its proteasomal degradation. (C) 2012 Published by Elsevier Ltd.